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MMsINC code: MMs00441977

Type: Ionized
Formula: C₂₁H₁₄N₃O₃-

SMILES:

O=C/1N(N=C(C)\C\1=C\c1c2ncccc2ccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H15N3O3/c1-13-18(12-16-5-2-4-14-6-3-11-22-19(14)16)20(25)24(23-13)17-9-7-15(8-10-17)21(26)27/h2-12H,1H3,(H,26,27)/p-1/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.027 kcal/mol

Physical Properties
Molecular Weight: 356.361 g/mol	logS: -5.27692	SlogP: 2.4044	Reactive groups: 0

Topological Properties
Globularity: 0.124176	Sterimol/B1: 2.11117	Sterimol/B2: 4.92497	Sterimol/B3: 4.93109
Sterimol/B4: 9.12579	Sterimol/L: 16.638

Surface and Volume Properties
Accessible surface: 604.245	Positive charged surface: 332.066	Negative charged surface: 267.934	Volume: 331.5
Hydrophobic surface: 463.772	Hydrophilic surface: 140.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00441976
ASINEX-ZINC06674414